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H4O and other hydrogen-oxygen compounds at giant-planet core pressures
Shuai Zhang, Hugh Wilson, Kevin Driver +1
Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-stat…
Ab Initio Simulations of Hot, Dense Methane During Shock Experiments
Benjamin L. Sherman, Hugh F. Wilson, Dayanthie Weeraratne +1
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0…
Ab Initio Investigation of a Possible Liquid-Liquid Phase Transition in MgSiO3 at Megabar Pressures
Burkhard Militzer
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide…
All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas
Kevin Driver, Burkhard Militzer
We develop an all-electron path integral Monte Carlo (PIMC) method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend PIMC s…